ethyl 2-chloro-2-hexylsulfonylacetate

C10H19ClO4S — CID 134891109

IUPACethyl 2-chloro-2-hexylsulfonylacetate
SMILESCCCCCCS(=O)(=O)C(Cl)C(=O)OCC
InChIInChI=1S/C10H19ClO4S/c1-3-5-6-7-8-16(13,14)9(11)10(12)15-4-2/h9H,3-8H2,1-2H3
InChIKeyHJBBFCXZVHSLRJ-UHFFFAOYSA-N
MW270.78 g/mol
LogP2.11
Rot. Bonds8

About ethyl 2-chloro-2-hexylsulfonylacetate

ethyl 2-chloro-2-hexylsulfonylacetate (PubChem CID 134891109) has the molecular formula C10H19ClO4S and a molecular weight of 270.78 g/mol. Its IUPAC name is ethyl 2-chloro-2-hexylsulfonylacetate.

Molecular Properties

Compound Nameethyl 2-chloro-2-hexylsulfonylacetate
PubChem CID134891109
Molecular FormulaC10H19ClO4S
Molecular Weight270.78 g/mol
Exact Mass270.07
IUPAC Nameethyl 2-chloro-2-hexylsulfonylacetate
SMILESCCCCCCS(=O)(=O)C(Cl)C(=O)OCC
InChIInChI=1S/C10H19ClO4S/c1-3-5-6-7-8-16(13,14)9(11)10(12)15-4-2/h9H,3-8H2,1-2H3
InChIKeyHJBBFCXZVHSLRJ-UHFFFAOYSA-N
XLogP2.11
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.78
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2,3-bis(octylsulfonyl)butanedioic acid
CID 140975945
2-octadecylsulfonylpropanoic acid
CID 22623737
7-chloro-7-pentylsulfonylheptanoic acid
CID 13406109
1-pentan-3-ylsulfonyldodecane
CID 90977253
3-methyl-2-nonylsulfonylbutanoic acid
CID 82182851
3-amino-2-pentylsulfonylpropanoic acid
CID 107767249
ethyl 2-dodecylsulfonylacetate
CID 71568625
2-octylsulfonylpropanoate
CID 57360053
1-propan-2-ylsulfonylhexane
CID 59079246
bis(1-pentylsulfonylethyl) carbonate
CID 87577524
methyl 2-methyl-3-pentylsulfonylbutanoate
CID 107746575
chloroform;ethanol;ethyl acetate;hexane
CID 158070292

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-2-hexylsulfonylacetate?
The IUPAC name of ethyl 2-chloro-2-hexylsulfonylacetate (CID 134891109) is ethyl 2-chloro-2-hexylsulfonylacetate.
What is the SMILES notation for ethyl 2-chloro-2-hexylsulfonylacetate?
The canonical SMILES for ethyl 2-chloro-2-hexylsulfonylacetate is CCCCCCS(=O)(=O)C(Cl)C(=O)OCC.
What is the InChIKey of ethyl 2-chloro-2-hexylsulfonylacetate?
The InChIKey is HJBBFCXZVHSLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19ClO4S/c1-3-5-6-7-8-16(13,14)9(11)10(12)15-4-2/h9H,3-8H2,1-2H3.
What are the key properties of ethyl 2-chloro-2-hexylsulfonylacetate?
ethyl 2-chloro-2-hexylsulfonylacetate has a molecular weight of 270.78 g/mol, XLogP of 2.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-2-hexylsulfonylacetate is sourced from PubChem (CID 134891109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).